Electronic-structure method for general space-filling cell potentials

Abstract

It is shown that the scattering matrix in the form describing multiple-scattering processes for collections of muffin-tin (MT) potentials is rigorously valid for nonoverlapping potentials of arbitrary shape. In particular, the near-field corrections (NFC's) ostensibly arising in the latter case are shown to vanish identically. It follows that the well-known method of Korringa and Kohn and Rostoker for calculating electronic structure is valid for non-MT potentials. Model calculations illustrating directly the vanishing of NFC's and a calculation for elemental Nb are presented and the effects of convergence in such calculations are discussed.